Article ID Journal Published Year Pages File Type
5409634 Journal of Molecular Liquids 2017 7 Pages PDF
Abstract
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of network theory. At equilibrium such correlations are not very pronounced on average. However, there exist sizable local correlations for cases where two cations share the same anion via two NHO-hydrogen bonds. The effect of an external perturbation, which artificially introduces a sudden local heating of an NH-bond, is investigated using nonequilibrium molecular dynamics. Here, it is found that the average NH bond vibrational relaxation time is about 5.3 ps. This energy redistribution is rather nonspecific with respect to the ion pairs and does not lead to long-range correlations spreading from the initially excited ion pair.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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